mirror of https://gitlab.com/QEF/q-e.git
800 lines
32 KiB
Plaintext
800 lines
32 KiB
Plaintext
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Program PWSCF v.7.2 starts on 31Oct2023 at 16:41:54
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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184399 MiB available memory on the printing compute node when the environment starts
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Reading input from scf_epw.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 379 379 121 6657 6657 1179
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Using Slab Decomposition
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bravais-lattice index = 4
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lattice parameter (alat) = 5.8260 a.u.
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unit-cell volume = 195.5871 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-09
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 1.142069 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.875604 )
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PseudoPot. # 1 for Mg read from file:
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../../pseudo/Mg.pz-n-vbc.UPF
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MD5 check sum: adf9ca49345680d0fd32b5bc0752f25b
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Pseudo is Norm-conserving + core correction, Zval = 2.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for B read from file:
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../../pseudo/B.pz-vbc.UPF
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MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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Mg 2.00 24.30500 Mg( 1.00)
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B 3.00 10.81100 B ( 1.00)
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24 Sym. Ops., with inversion, found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 1 0 0 )
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( -1 -1 0 )
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( 0 0 -1 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 5) = ( 1 1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 6 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 6) = ( 0 -1 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 7 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 7) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 8 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 8) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 9) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(10) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(10) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( -1 -1 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 12 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s(12) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 13 inversion
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cryst. s(13) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(14) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s(14) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(15) = ( 1 0 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s(17) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s(17) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(18) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 -1 )
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cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s(19) = ( 0 -1 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s(19) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(20) = ( 1 1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s(21) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(21) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(22) = ( -1 -1 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(23) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s(23) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(24) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_6h(6/mmm)
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there are 12 classes
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the character table:
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E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00
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B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
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B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00
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E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00
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E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00
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A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
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B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00
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B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
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E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00
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E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C6 5 6
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60 deg rotation - cryst. axis [0,0,1]
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2C3 7 8
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120 deg rotation - cryst. axis [0,0,1]
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C2 2
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180 deg rotation - cart. axis [0,0,1]
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3C2' 4 12 11
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180 deg rotation - cart. axis [1,0,0]
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3C2'' 3 9 10
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180 deg rotation - cart. axis [0,1,0]
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i 13
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inversion
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2S3 17 18
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inv. 60 deg rotation - cryst. axis [0,0,1]
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2S6 19 20
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inv. 120 deg rotation - cryst. axis [0,0,1]
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s_h 14
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inv. 180 deg rotation - cart. axis [0,0,1]
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3s_d 16 24 23
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inv. 180 deg rotation - cart. axis [1,0,0]
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3s_v 15 21 22
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inv. 180 deg rotation - cart. axis [0,1,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
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3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( 0.3333333 0.6666667 0.5000000 )
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3 B tau( 3) = ( 0.6666667 0.3333333 0.5000000 )
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number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( 0.0000000 0.0000000 0.2918678), wk = 0.1481481
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k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.4444444
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k( 4) = ( 0.0000000 0.3849002 0.2918678), wk = 0.8888889
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k( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1481481
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k( 6) = ( 0.3333333 0.5773503 0.2918678), wk = 0.2962963
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.1481481
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k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.4444444
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k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.8888889
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k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481
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k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963
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Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
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Dynamical RAM for wfc: 0.10 MB
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Dynamical RAM for wfc (w. buffer): 0.71 MB
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Dynamical RAM for str. fact: 0.20 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.08 MB
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Dynamical RAM for qrad: 0.17 MB
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Dynamical RAM for rho,v,vnew: 0.66 MB
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Dynamical RAM for rhoin: 0.22 MB
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Dynamical RAM for rho*nmix: 1.63 MB
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Dynamical RAM for G-vectors: 0.43 MB
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Dynamical RAM for h,s,v(r/c): 0.01 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 0.20 MB
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Dynamical RAM for hpsi: 0.20 MB
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Dynamical RAM for wfcinit/wfcrot: 0.31 MB
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Estimated static dynamical RAM per process > 3.38 MB
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Estimated max dynamical RAM per process > 5.42 MB
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Initial potential from superposition of free atoms
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starting charge 7.9983, renormalised to 8.0000
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Starting wfcs are 12 randomized atomic wfcs
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total cpu time spent up to now is 0.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
203 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
184374 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-02, avg # of iterations = 3.3
|
|
Minimization algorithm failed to find Fermi energy: reverting to bisection
|
|
Possible cause: smearing is larger than the electronic band-gap.
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -13.46963619 Ry
|
|
estimated scf accuracy < 0.32461751 Ry
|
|
|
|
iteration # 2 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
205 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
184371 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.06E-03, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -13.55982047 Ry
|
|
estimated scf accuracy < 0.02823174 Ry
|
|
|
|
iteration # 3 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
206 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
184371 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.53E-04, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -13.56421797 Ry
|
|
estimated scf accuracy < 0.00034841 Ry
|
|
|
|
iteration # 4 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
206 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
184371 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.36E-06, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -13.56430330 Ry
|
|
estimated scf accuracy < 0.00001971 Ry
|
|
|
|
iteration # 5 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
206 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
184371 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.46E-07, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -13.56430584 Ry
|
|
estimated scf accuracy < 0.00000062 Ry
|
|
|
|
iteration # 6 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
206 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
184371 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 7.72E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -13.56430604 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 7 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
206 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
184371 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 6.43E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
|
|
|
|
-4.8621 4.5223 7.9193 7.9193 9.1774 13.7913 13.7913 15.6722
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0179 1.0179 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev):
|
|
|
|
-4.0086 0.9521 8.1784 8.1784 14.1537 14.1537 14.9459 15.5161
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 0.4910 0.4910 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev):
|
|
|
|
-2.9652 2.4587 5.7845 6.4012 10.8021 12.5241 12.7482 16.1060
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-2.1907 2.8818 3.1270 6.0438 9.4977 13.1188 16.4554 17.8105
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.3111 0.3111 1.6240 9.4092 9.4092 13.6713 13.6713 16.2806
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9736 0.9736 2.0974 6.2420 6.2420 11.5947 18.2937 18.2937
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
the Fermi energy is 8.1755 ev
|
|
|
|
! total energy = -13.56430605 Ry
|
|
estimated scf accuracy < 8.2E-10 Ry
|
|
smearing contrib. (-TS) = -0.00070242 Ry
|
|
internal energy E=F+TS = -13.56360363 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 4.60714766 Ry
|
|
hartree contribution = 1.97252719 Ry
|
|
xc contribution = -5.73771665 Ry
|
|
ewald contribution = -14.40556183 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000001 -0.00000000 0.00000000
|
|
atom 3 type 2 force = -0.00000001 0.00000000 0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = -0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 3 type 2 force = -0.00000000 0.00000000 -0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -113.88
|
|
-0.00090104 0.00000000 -0.00000000 -132.55 0.00 -0.00
|
|
0.00000000 -0.00090104 0.00000000 0.00 -132.55 0.00
|
|
-0.00000000 0.00000000 -0.00052026 -0.00 0.00 -76.53
|
|
|
|
kinetic stress (kbar) 4595.51 -0.00 0.00
|
|
-0.00 4595.51 0.00
|
|
0.00 0.00 4364.12
|
|
|
|
local stress (kbar) -3693.33 -0.00 0.00
|
|
-0.00 -3693.33 -0.00
|
|
0.00 -0.00 2386.14
|
|
|
|
nonloc. stress (kbar) 1459.40 0.00 0.00
|
|
0.00 1459.40 -0.00
|
|
0.00 -0.00 1415.07
|
|
|
|
hartree stress (kbar) 1175.50 -0.00 -0.00
|
|
-0.00 1175.50 0.00
|
|
-0.00 0.00 -867.42
|
|
|
|
exc-cor stress (kbar) -950.85 0.00 0.00
|
|
0.00 -950.85 0.00
|
|
0.00 0.00 -950.85
|
|
|
|
corecor stress (kbar) -339.80 0.00 0.00
|
|
0.00 -339.80 0.00
|
|
0.00 0.00 -346.86
|
|
|
|
ewald stress (kbar) -2378.99 0.00 0.00
|
|
0.00 -2378.99 0.00
|
|
0.00 0.00 -6076.73
|
|
|
|
hubbard stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
DFT-D stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
MDB stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
3D-RISM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
Writing all to output data dir ./MgB2.save/
|
|
|
|
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 0.18s CPU 0.19s WALL ( 1 calls)
|
|
forces : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
stress : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 6 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.14s CPU 0.15s WALL ( 7 calls)
|
|
sum_band : 0.03s CPU 0.03s WALL ( 7 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
v_xc : 0.01s CPU 0.01s WALL ( 10 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 102 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 102 calls)
|
|
cegterg : 0.13s CPU 0.14s WALL ( 42 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
sum_band:loo : 0.03s CPU 0.03s WALL ( 7 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 42 calls)
|
|
sum_band:ini : 0.00s CPU 0.00s WALL ( 42 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 144 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 102 calls)
|
|
cegterg:upda : 0.00s CPU 0.00s WALL ( 102 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 86 calls)
|
|
h_psi : 0.11s CPU 0.12s WALL ( 150 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 102 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 150 calls)
|
|
vloc_psi : 0.10s CPU 0.11s WALL ( 150 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 150 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 180 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 31 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
fftw : 0.09s CPU 0.09s WALL ( 2232 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.24s CPU 0.29s WALL
|
|
|
|
|
|
This run was terminated on: 16:41:54 31Oct2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|